| 73d7d3e | Michael F. Herbst | 11 July 2019, 11:20:36 UTC | Bump version: 0.11.2 → 0.11.3 | 11 July 2019, 11:20:36 UTC |
| 4367015 | Michael F. Herbst | 11 July 2019, 11:18:17 UTC | Merge branch 'conjugate-gradient' of adcman/adcc into master | 11 July 2019, 11:18:17 UTC |
| 704b780 | Michael F. Herbst | 11 July 2019, 11:17:34 UTC | guessfcn -> guess_function | 11 July 2019, 11:17:34 UTC |
| 1592347 | Michael F. Herbst | 11 July 2019, 09:47:19 UTC | Adaption to C++-side changes | 11 July 2019, 10:02:16 UTC |
| 9e1f239 | Michael F. Herbst | 10 July 2019, 16:37:46 UTC | Enhance documentation | 11 July 2019, 10:02:16 UTC |
| fb03d1d | Michael F. Herbst | 10 July 2019, 16:37:32 UTC | Minor nits | 11 July 2019, 10:02:16 UTC |
| 7bd4792 | Michael F. Herbst | 10 July 2019, 15:01:15 UTC | Power method and CG tests | 11 July 2019, 10:02:16 UTC |
| 05db5d2 | Michael F. Herbst | 10 July 2019, 14:00:32 UTC | Add power method eigensolver | 11 July 2019, 10:02:16 UTC |
| 470b3e5 | Michael F. Herbst | 04 July 2019, 12:06:52 UTC | Some relaxation update | 11 July 2019, 10:02:16 UTC |
| ac78417 | Maximilian Scheurer | 01 July 2019, 21:35:29 UTC | added TPA example for water | 11 July 2019, 10:02:16 UTC |
| 27949cf | Maximilian Scheurer | 01 July 2019, 11:56:30 UTC | added Neon static polarizability example with CG solver | 11 July 2019, 10:02:16 UTC |
| 8fabce0 | Michael F. Herbst | 29 June 2019, 22:50:17 UTC | Preliminary working CG solver | 11 July 2019, 10:02:16 UTC |
| 1a04435 | Michael F. Herbst | 16 February 2019, 16:27:57 UTC | First ideas | 11 July 2019, 10:02:16 UTC |
| 7ed703c | Maximilian Scheurer | 30 June 2019, 21:55:23 UTC | Merge branch 'mtm_python' of adcman/adcc into master | 30 June 2019, 21:55:23 UTC |
| 839a45d | Maximilian Scheurer | 30 June 2019, 21:38:32 UTC | addressed comments: adapted documentation, cleanup | 30 June 2019, 21:55:03 UTC |
| 862efac | Michael F. Herbst | 30 June 2019, 21:25:02 UTC | Add to online docs | 30 June 2019, 21:25:02 UTC |
| 0397b83 | Maximilian Scheurer | 30 June 2019, 20:26:16 UTC | minor improvements and documentation | 30 June 2019, 20:41:03 UTC |
| eca231f | Maximilian Scheurer | 29 June 2019, 23:38:18 UTC | add python wrapper for modified transition moments, added tests | 30 June 2019, 10:09:17 UTC |
| 3bd1314 | Michael F. Herbst | 26 June 2019, 17:59:48 UTC | Bump version: 0.11.1 → 0.11.2 | 26 June 2019, 17:59:48 UTC |
| c07b54a | Michael F. Herbst | 26 June 2019, 17:51:27 UTC | Merge branch 'state_config_ideas' of adcman/adcc into master | 26 June 2019, 17:51:27 UTC |
| 84cd399 | Michael F. Herbst | 20 June 2019, 05:10:32 UTC | Comparison notebook | 26 June 2019, 17:01:51 UTC |
| 0fe58ea | Michael F. Herbst | 22 June 2019, 16:34:29 UTC | Introduction to plotting spectra | 26 June 2019, 17:01:51 UTC |
| 4e044e7 | Michael F. Herbst | 22 June 2019, 07:39:41 UTC | Spectrum improvements | 26 June 2019, 17:01:51 UTC |
| ea4107c | Michael F. Herbst | 20 June 2019, 21:19:01 UTC | Fix test suite | 26 June 2019, 17:01:51 UTC |
| 809b8bc | Michael F. Herbst | 20 June 2019, 20:28:54 UTC | Adapt examples | 26 June 2019, 17:01:51 UTC |
| 0ef6864 | Michael F. Herbst | 19 June 2019, 21:53:17 UTC | Some polishing on documentation | 19 June 2019, 21:53:32 UTC |
| 82e9586 | Michael F. Herbst | 19 June 2019, 20:50:26 UTC | Add oscillator strengths output | 19 June 2019, 21:40:04 UTC |
| d226b3b | Michael F. Herbst | 18 June 2019, 20:56:51 UTC | Remove dead code | 19 June 2019, 21:40:04 UTC |
| 8e37ac8 | Michael F. Herbst | 18 June 2019, 07:26:52 UTC | Implementation of a Spectrum class | 19 June 2019, 21:39:52 UTC |
| 83bcdd7 | Michael F. Herbst | 10 June 2019, 21:28:43 UTC | Improved ExcitedStates class | 18 June 2019, 05:13:13 UTC |
| 61b715b | Michael F. Herbst | 17 June 2019, 15:40:43 UTC | Bump version: 0.11.0 → 0.11.1 | 17 June 2019, 15:40:43 UTC |
| b88ca9b | Michael F. Herbst | 17 June 2019, 15:40:36 UTC | Small documentation improvement | 17 June 2019, 15:40:36 UTC |
| a74c3e4 | Michael F. Herbst | 16 June 2019, 18:51:38 UTC | Merge branch 'documentation' of adcman/adcc into master | 16 June 2019, 18:51:38 UTC |
| 19ccf8f | Michael F. Herbst | 16 June 2019, 18:51:22 UTC | psi4 is psi4 | 16 June 2019, 18:51:22 UTC |
| 6c69275 | Michael F. Herbst | 16 June 2019, 16:47:48 UTC | Documentation improvements | 16 June 2019, 18:42:00 UTC |
| 7b2d970 | Michael F. Herbst | 16 June 2019, 13:10:05 UTC | Extend adccore documentation | 16 June 2019, 13:10:05 UTC |
| 791f7f6 | Michael F. Herbst | 15 June 2019, 22:12:25 UTC | Property renaming | 15 June 2019, 22:15:10 UTC |
| 082dc78 | Michael F. Herbst | 12 June 2019, 13:54:10 UTC | A first go at documenation | 15 June 2019, 22:15:10 UTC |
| 00bc69d | Michael F. Herbst | 12 June 2019, 13:19:24 UTC | Print non-orthogonality in debug mode | 12 June 2019, 13:19:48 UTC |
| 5686516 | Michael F. Herbst | 12 June 2019, 13:08:41 UTC | Some convergence warnings | 12 June 2019, 13:08:41 UTC |
| 4b3e16b | Michael F. Herbst | 12 June 2019, 12:14:54 UTC | Decrease import_all_below | 12 June 2019, 12:14:54 UTC |
| b878481 | Michael F. Herbst | 12 June 2019, 12:13:33 UTC | Author restructuring | 12 June 2019, 12:13:33 UTC |
| 5cc6294 | Michael F. Herbst | 10 June 2019, 21:49:08 UTC | Bump version: 0.10.4 → 0.11.0 | 10 June 2019, 21:49:08 UTC |
| 0057fb4 | Maximilian Scheurer | 10 June 2019, 21:39:56 UTC | Merge branch 'operator_import' of adcman/adcc into master | 10 June 2019, 21:39:56 UTC |
| 6ef68fd | Michael F. Herbst | 10 June 2019, 20:59:38 UTC | Disable exact dipole moment tests for CN | 10 June 2019, 21:24:25 UTC |
| 2a60afb | Michael F. Herbst | 10 June 2019, 17:40:46 UTC | Molsturm fix | 10 June 2019, 21:24:15 UTC |
| d97bb85 | Michael F. Herbst | 10 June 2019, 18:53:31 UTC | Dipole moment and density for LazyMp | 10 June 2019, 21:23:47 UTC |
| edc8ccd | Michael F. Herbst | 10 June 2019, 16:58:19 UTC | Molsturm nuclear multipoles | 10 June 2019, 21:22:45 UTC |
| 11f380f | Michael F. Herbst | 10 June 2019, 16:50:17 UTC | Exclude only molsturm explicitly | 10 June 2019, 21:22:45 UTC |
| b7bf233 | Michael F. Herbst | 10 June 2019, 16:31:31 UTC | Rename operator_integrals -> operators | 10 June 2019, 21:22:00 UTC |
| ec96d7b | Michael F. Herbst | 10 June 2019, 16:26:34 UTC | Extend test_backends_crossref | 10 June 2019, 21:22:00 UTC |
| 8a7f8a1 | Maximilian Scheurer | 10 June 2019, 15:13:58 UTC | use cached_backend_hf in ReferenceState_backends test | 10 June 2019, 21:22:00 UTC |
| 0d940ee | Maximilian Scheurer | 10 June 2019, 15:08:30 UTC | adapted example code to new property features | 10 June 2019, 21:22:00 UTC |
| 5731ee1 | Maximilian Scheurer | 10 June 2019, 14:37:00 UTC | address Michaels comments | 10 June 2019, 21:22:00 UTC |
| 77d9541 | Maximilian Scheurer | 10 June 2019, 13:43:08 UTC | cached_backend_hf function | 10 June 2019, 21:21:55 UTC |
| c6c0604 | Maximilian Scheurer | 10 June 2019, 09:52:14 UTC | remove QChem property stuff, extend crossref tests | 10 June 2019, 21:20:18 UTC |
| eac02cb | Maximilian Scheurer | 10 June 2019, 09:28:08 UTC | added test_properties | 10 June 2019, 21:20:18 UTC |
| 03d1636 | Michael F. Herbst | 09 June 2019, 15:03:06 UTC | Put density and dipole_moment function to ReferencState | 10 June 2019, 21:20:18 UTC |
| fb3b304 | Michael F. Herbst | 09 June 2019, 13:23:44 UTC | Functionality tests extension | 10 June 2019, 21:20:18 UTC |
| d5e09e9 | Michael F. Herbst | 09 June 2019, 13:22:28 UTC | A few tests for OneParticleOperator | 10 June 2019, 21:20:09 UTC |
| 6dbb446 | Michael F. Herbst | 09 June 2019, 11:19:17 UTC | State properties for ADC(0) and ADC(1) | 10 June 2019, 21:20:09 UTC |
| a5e175e | Michael F. Herbst | 08 June 2019, 21:01:07 UTC | Backend test restructuring | 10 June 2019, 21:20:00 UTC |
| 771b1f7 | Michael F. Herbst | 08 June 2019, 14:30:58 UTC | Modify static example data and add AO dipole moment integrals | 10 June 2019, 21:20:00 UTC |
| 45546b5 | Michael F. Herbst | 08 June 2019, 14:12:05 UTC | Extract state and transition dipoles in generate_reference | 10 June 2019, 21:20:00 UTC |
| f9c64ae | Michael F. Herbst | 08 June 2019, 19:22:00 UTC | Use xyz in generators | 10 June 2019, 21:19:52 UTC |
| d0f35d2 | Michael F. Herbst | 08 June 2019, 16:23:20 UTC | Low-level symmetry constructor | 10 June 2019, 21:19:51 UTC |
| 91fc5b9 | Michael F. Herbst | 08 June 2019, 13:37:22 UTC | Availability functions | 10 June 2019, 21:19:51 UTC |
| b5f628c | Michael F. Herbst | 08 June 2019, 13:36:48 UTC | More generic access to CtxMap | 10 June 2019, 21:19:51 UTC |
| d578bae | Michael F. Herbst | 07 June 2019, 21:55:26 UTC | Set import_all_below_n to 30 | 10 June 2019, 21:19:51 UTC |
| ca09ede | Michael F. Herbst | 07 June 2019, 21:55:13 UTC | Refactor to simplify testdata generation | 10 June 2019, 21:19:51 UTC |
| dc3e625 | Michael F. Herbst | 07 June 2019, 15:40:23 UTC | Write AO integrals and multipoles to dictionary | 10 June 2019, 21:19:51 UTC |
| a85e6ca | Michael F. Herbst | 07 June 2019, 21:09:30 UTC | No need to specify method | 10 June 2019, 21:19:51 UTC |
| dcdff42 | Michael F. Herbst | 07 June 2019, 21:01:31 UTC | Nuclear dipole moment restructurings | 10 June 2019, 21:19:51 UTC |
| 31c9e79 | Michael F. Herbst | 07 June 2019, 16:33:13 UTC | Operator integrals in DictOperatorIntegralProvider | 10 June 2019, 21:19:51 UTC |
| 990a069 | Maximilian Scheurer | 03 June 2019, 20:21:02 UTC | implemented product_trace, cleanup | 10 June 2019, 21:19:51 UTC |
| 904c773 | Maximilian Scheurer | 03 June 2019, 18:41:03 UTC | helper script to dump QChem results and temporary tests of properties | 10 June 2019, 21:19:35 UTC |
| 155f9e7 | Maximilian Scheurer | 03 June 2019, 15:13:03 UTC | symmetry tests | 10 June 2019, 21:19:35 UTC |
| 3ad831f | Maximilian Scheurer | 23 May 2019, 16:08:58 UTC | A first look at operators and properties playing around with operator import working operator import from backends added electric dipole import for psi4 and veloxchem renamed molsturm test correctly dummy operator integrals from DictHfProvider removed unused files, re-enabled pyscf UHF test compute expectation values experimenting with transition properties compute squared norms of both v1 and v2 general expectation values, state and transition properties added oscillator strengths test oscillator strength in example adapted code for block-diagonal coefficients correct HF dipole moment for CVS, all possible combinations to compute expectation values restructuring and refactoring for renamed OneParticleOperator on C++ side | 10 June 2019, 21:19:03 UTC |
| 0e08cb2 | Michael F. Herbst | 08 June 2019, 14:05:21 UTC | Merge branch 'more_refdata' of adcman/adcc into master | 08 June 2019, 14:05:21 UTC |
| f165aa3 | Michael F. Herbst | 06 June 2019, 21:42:46 UTC | Add dipole moments to hfdata | 06 June 2019, 21:42:46 UTC |
| bda1b8a | Michael F. Herbst | 06 June 2019, 21:10:05 UTC | water sto3g generator | 06 June 2019, 21:10:12 UTC |
| 381e51f | Michael F. Herbst | 06 June 2019, 20:42:40 UTC | Rename scripts | 06 June 2019, 20:42:40 UTC |
| 71bd34e | Maximilian Scheurer | 06 June 2019, 08:26:26 UTC | Merge branch 'interface_adcman' of adcman/adcc into master | 06 June 2019, 08:26:26 UTC |
| 7a52968 | Michael F. Herbst | 05 June 2019, 21:01:49 UTC | Python interface for extra params and ctx data | 05 June 2019, 21:41:36 UTC |
| 3a1df77 | Michael F. Herbst | 01 June 2019, 16:22:22 UTC | Update testdata | 01 June 2019, 16:22:22 UTC |
| d95e22f | Michael F. Herbst | 01 June 2019, 16:15:20 UTC | Bump version: 0.10.3 → 0.10.4 | 01 June 2019, 16:15:20 UTC |
| 12ee69a | Maximilian Scheurer | 01 June 2019, 15:00:39 UTC | Merge branch 'operator_symmetry' of adcman/adcc into master | 01 June 2019, 15:00:39 UTC |
| dfb2b10 | Michael F. Herbst | 01 June 2019, 13:49:02 UTC | Test changes | 01 June 2019, 13:49:02 UTC |
| c52853a | Michael F. Herbst | 29 May 2019, 13:30:25 UTC | Python-side changes | 29 May 2019, 13:30:29 UTC |
| f533e77 | Michael F. Herbst | 29 May 2019, 09:02:13 UTC | Bump version: 0.10.2 → 0.10.3 | 29 May 2019, 09:02:13 UTC |
| a7d1248 | maxscheurer | 29 May 2019, 08:58:58 UTC | Merge branch 'import_general_1' of adcman/adcc into master | 29 May 2019, 08:58:58 UTC |
| 52dac30 | Michael F. Herbst | 28 May 2019, 15:41:33 UTC | Add occupation to testdata | 28 May 2019, 15:43:22 UTC |
| 7900901 | Michael F. Herbst | 28 May 2019, 13:49:16 UTC | Integrate with new MoSpaces | 28 May 2019, 14:07:00 UTC |
| f7d95f8 | Michael F. Herbst | 28 May 2019, 08:15:44 UTC | describe function for timer | 28 May 2019, 08:15:44 UTC |
| 36ed57f | Michael F. Herbst | 27 May 2019, 22:41:40 UTC | ReferenceState Timer interface | 27 May 2019, 22:41:40 UTC |
| cb565e4 | Michael F. Herbst | 27 May 2019, 20:38:22 UTC | Remove dummy antisymmetrisation implementation | 27 May 2019, 20:38:22 UTC |
| bac7136 | Michael F. Herbst | 26 May 2019, 11:13:36 UTC | Davidson comment | 27 May 2019, 13:42:42 UTC |
| 4d30f97 | Michael F. Herbst | 26 May 2019, 09:55:25 UTC | Interface adaption to new HartreeFockSolution_i | 27 May 2019, 13:42:42 UTC |
| c762a4c | Michael F. Herbst | 25 May 2019, 07:38:41 UTC | Minor setup.py tweaks | 26 May 2019, 11:14:01 UTC |
| 5ba4d98 | Michael F. Herbst | 25 May 2019, 19:48:23 UTC | Bump version: 0.10.1 → 0.10.2 | 25 May 2019, 19:48:23 UTC |
